(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m1478 [ doi:10.1107/S1600536810042558 ]

Poly[hexa--acetato-bis(dimethyl sulfoxide)trimanganese(II)]

C.-Q. Wan, N.-Y. Xiao and Z.-J. Wang

Online 30 October 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.021
wR factor = 0.056
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mn2    --  O7      ..       6.39 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Mn1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.597          5      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      56.09 Perc.
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2B    ..  S1      ..       2.99 Ang. 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.10
           From the CIF: _reflns_number_total               1953
           Count of symmetry unique reflns         1300
           Completeness (_total/calc)            150.23%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       653
           Fraction of Friedel pairs measured     0.502
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C2     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C5     
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            O5  -MN1 -O3  -C3    -96.90  1.10   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            O1  -MN1 -O4  -S1   -132.00  2.00   2.756   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18     
            O3  -MN1 -O5  -C6   -114.00  1.10   1.555   1.555   1.555   1.555  
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.20 Ratio

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   9 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check